Title 



Corrections to Slater exchange potential in terms of Dirac idempotent density matrix: With an approximate application to Belike positive atomic ions for large atomic number
 
Author 



 
Abstract 



In earlier studies, we have considered the exchange energy density epsilon(x)(r) in terms of the Dirac density matrix rho(1)(r,r(')) for the nonrelativistic limit of large atomic number Z in (i) the Belike series with configuration (1s)(2)(2s)(2) and (ii) the Nelike series with closed K+L shells. Subsequently the work of Della Sala and Gorling [J. Chem. Phys. 115, 5718 (2001)] has appeared, in which an integral equation for the exchange potential v(x)(r) is given in terms of the idempotent Dirac density matrix, based on the admittedly drastic approximation that the HartreeFock and the KohnSham determinants are equal. Here a formally exact generalization of the integral equation is set up and an approximate solution is presented for the Be series at large Z. (C) 2003 American Institute of Physics.   
Language 



English
 
Source (journal) 



The journal of chemical physics.  New York, N.Y.  
Publication 



New York, N.Y. : 2003
 
ISSN 



00219606
 
Volume/pages 



119:12(2003), p. 57895794
 
ISI 



000185116700003
 
Full text (Publishers DOI) 


  
